2-[4-(3,3-diphenylprop-2-enoyl)piperazin-1-yl]-2-pyridin-3-ylacetonitrile

C26H24N4O — CID 10319288

IUPAC2-[4-(3,3-diphenylprop-2-enoyl)piperazin-1-yl]-2-pyridin-3-ylacetonitrile
SMILESN#CC(c1cccnc1)N1CCN(C(=O)C=C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C26H24N4O/c27-19-25(23-12-7-13-28-20-23)29-14-16-30(17-15-29)26(31)18-24(21-8-3-1-4-9-21)22-10-5-2-6-11-22/h1-13,18,20,25H,14-17H2
InChIKeyRNAXOONKFLLUCP-UHFFFAOYSA-N
MW408.51 g/mol
LogP3.92
Rot. Bonds5

About 2-[4-(3,3-diphenylprop-2-enoyl)piperazin-1-yl]-2-pyridin-3-ylacetonitrile

2-[4-(3,3-diphenylprop-2-enoyl)piperazin-1-yl]-2-pyridin-3-ylacetonitrile (PubChem CID 10319288) has the molecular formula C26H24N4O and a molecular weight of 408.51 g/mol. Its IUPAC name is 2-[4-(3,3-diphenylprop-2-enoyl)piperazin-1-yl]-2-pyridin-3-ylacetonitrile.

Molecular Properties

Compound Name2-[4-(3,3-diphenylprop-2-enoyl)piperazin-1-yl]-2-pyridin-3-ylacetonitrile
PubChem CID10319288
Molecular FormulaC26H24N4O
Molecular Weight408.51 g/mol
Exact Mass408.20
IUPAC Name2-[4-(3,3-diphenylprop-2-enoyl)piperazin-1-yl]-2-pyridin-3-ylacetonitrile
SMILESN#CC(c1cccnc1)N1CCN(C(=O)C=C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C26H24N4O/c27-19-25(23-12-7-13-28-20-23)29-14-16-30(17-15-29)26(31)18-24(21-8-3-1-4-9-21)22-10-5-2-6-11-22/h1-13,18,20,25H,14-17H2
InChIKeyRNAXOONKFLLUCP-UHFFFAOYSA-N
XLogP3.92
TPSA60.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.51
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Tagorizine
CID 6436051
UR-12460
CID 9889404
Ro 23-7637
CID 129491
N'-(2-Phenylethyl)-N-[2-(4-phenylpiperazin-1-YL)-2-(pyridin-3-YL)ethyl]ethanediamide
CID 16017378
(E)-3-Phenyl-N-((2R,3R)-2-pyridin-3-ylmethyl-1-aza-bicyclo[2.2.2]oct-3-yl)-acrylamide
CID 44401691
N-[3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]propyl]pyridine-4-carboxamide;hydrochloride
CID 127027746
N-[2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]ethyl]pyridine-4-carboxamide;hydrochloride
CID 127042282
1-Isonicotinoyl-4-(2-phenylethyl)piperazine
CID 2970989
(4-Phenylphenyl)-[4-(2-pyridylmethyl)piperazino]methanone
CID 1148103
2-Phenyl-1-[4-(pyridin-2-ylmethyl)piperazin-1-yl]ethanone
CID 695027
(4-Benzylpiperazin-1-yl)(1-(pyridin-4-ylmethyl)piperidin-4-yl)methanone
CID 4432869
(E)-3-(4-(5-pentylpyridin-2-yl)phenyl)-1-(piperidin-1-yl)prop-2-en-1-one
CID 5942248

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3,3-diphenylprop-2-enoyl)piperazin-1-yl]-2-pyridin-3-ylacetonitrile?
The IUPAC name of 2-[4-(3,3-diphenylprop-2-enoyl)piperazin-1-yl]-2-pyridin-3-ylacetonitrile (CID 10319288) is 2-[4-(3,3-diphenylprop-2-enoyl)piperazin-1-yl]-2-pyridin-3-ylacetonitrile.
What is the SMILES notation for 2-[4-(3,3-diphenylprop-2-enoyl)piperazin-1-yl]-2-pyridin-3-ylacetonitrile?
The canonical SMILES for 2-[4-(3,3-diphenylprop-2-enoyl)piperazin-1-yl]-2-pyridin-3-ylacetonitrile is N#CC(c1cccnc1)N1CCN(C(=O)C=C(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of 2-[4-(3,3-diphenylprop-2-enoyl)piperazin-1-yl]-2-pyridin-3-ylacetonitrile?
The InChIKey is RNAXOONKFLLUCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4O/c27-19-25(23-12-7-13-28-20-23)29-14-16-30(17-15-29)26(31)18-24(21-8-3-1-4-9-21)22-10-5-2-6-11-22/h1-13,18,20,25H,14-17H2.
What are the key properties of 2-[4-(3,3-diphenylprop-2-enoyl)piperazin-1-yl]-2-pyridin-3-ylacetonitrile?
2-[4-(3,3-diphenylprop-2-enoyl)piperazin-1-yl]-2-pyridin-3-ylacetonitrile has a molecular weight of 408.51 g/mol, XLogP of 3.92, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3,3-diphenylprop-2-enoyl)piperazin-1-yl]-2-pyridin-3-ylacetonitrile is sourced from PubChem (CID 10319288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).